7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one

C29H24N6O2 — CID 155309412

IUPAC7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one
SMILESC=C1CCc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2C1=O
InChIInChI=1S/C29H24N6O2/c1-16-4-5-18-6-7-20(14-22(18)26(16)36)25-23(24-27(30)32-15-33-28(24)35(25)3)19-8-10-21(11-9-19)37-29-31-13-12-17(2)34-29/h6-15H,1,4-5H2,2-3H3,(H2,30,32,33)
InChIKeyQWRNOWXTSSLPGL-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.46
Rot. Bonds4

About 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one

7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one (PubChem CID 155309412) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one
PubChem CID155309412
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC Name7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one
SMILESC=C1CCc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2C1=O
InChIInChI=1S/C29H24N6O2/c1-16-4-5-18-6-7-20(14-22(18)26(16)36)25-23(24-27(30)32-15-33-28(24)35(25)3)19-8-10-21(11-9-19)37-29-31-13-12-17(2)34-29/h6-15H,1,4-5H2,2-3H3,(H2,30,32,33)
InChIKeyQWRNOWXTSSLPGL-UHFFFAOYSA-N
XLogP5.46
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The IUPAC name of 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one (CID 155309412) is 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one is C=C1CCc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2C1=O.
What is the InChIKey of 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The InChIKey is QWRNOWXTSSLPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-16-4-5-18-6-7-20(14-22(18)26(16)36)25-23(24-27(30)32-15-33-28(24)35(25)3)19-8-10-21(11-9-19)37-29-31-13-12-17(2)34-29/h6-15H,1,4-5H2,2-3H3,(H2,30,32,33).
What are the key properties of 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one?
7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one has a molecular weight of 488.55 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 155309412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).